| SpectraBase Spectrum ID |
D7i6qEH9E7U |
| Name |
HexCer 14:2;2O/44:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1027.877919723 u |
| Formula |
C64H117NO8 |
| InChI |
InChI=1S/C64H117NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-60(68)65-57(58(67)53-51-49-47-45-12-10-8-6-4-2)56-72-64-63(71)62(70)61(69)59(55-66)73-64/h12,14-15,17-18,20-21,45,51,53,57-59,61-64,66-67,69-71H,3-11,13,16,19,22-44,46-50,52,54-56H2,1-2H3,(H,65,68)/b15-14-,18-17-,21-20-,45-12+,53-51+ |
| InChIKey |
KRCCXZFRZZZDLO-PSFKMEAZNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+H]+ |
| SMILES |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
